3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H11F3N2O3 — CID 22899157

IUPAC3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCNC(C)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c1-3(11-2)4(5(13)14)12-6(15)7(8,9)10/h3-4,11H,1-2H3,(H,12,15)(H,13,14)
InChIKeyOVACHTDHWIHINL-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.27
Rot. Bonds4

About 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 22899157) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID22899157
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCNC(C)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c1-3(11-2)4(5(13)14)12-6(15)7(8,9)10/h3-4,11H,1-2H3,(H,12,15)(H,13,14)
InChIKeyOVACHTDHWIHINL-UHFFFAOYSA-N
XLogP-0.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
Glycyl-L-aspartic acid
CID 97363
Glycyl-L-valine
CID 2724807
Glycylvaline
CID 97417
Glycyl-dl-aspartic acid
CID 273261
Ala-Asp
CID 99719
DL-Alanyl-DL-alanine
CID 601
Gly-D-Val
CID 6994697
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
alanyl-D-alanine
CID 96796
(2S)-2-amino-3-acetamidopropanoic acid
CID 12760440

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 22899157) is 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CNC(C)C(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is OVACHTDHWIHINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-3(11-2)4(5(13)14)12-6(15)7(8,9)10/h3-4,11H,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 228.17 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 22899157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).